58715609 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 21 21 22 22 23 24 24 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 28 18 29 20 30 22 46 26 31 23 25 9 25 37 10 13 32 11 33 34 12 35 36 14 16 15 19 15 17 21 18 22 20 20 23 38 24 39 40 41 26 26 42 27 43 44 45 47 48 49 50 51 52 53 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 8 13 10 32 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 0.2477 4.499 2.9621 3.5296 -5.5312 -4.8301 0.2294 0.0887 -0.8189 -0.0831 0.4982 1.15 -1.7069 0.3608 -1.1178 2.5406 0.9812 3.1441 -2.951 2.3665 -1.8158 3.4171 -4.0272 -3.2368 0.531 -4.2244 1.483 0.0478 5.2535 3.1257 -6.1127 -1.456 -0.7825 0.7252 -0.3076 1.1483 0.431 -3.2495 -1.2781 3.0307 4.427 -3.507 1.0386 1.7001 2.4149 4.0907 -0.5131 1.0059 -0.5321 6.3156 5.0356 5.0443 3.6124 2.1539 3.7595 -7.1449 -6.1382 -5.5857 2.2547 1.1298 2.5789 -2.0531 1.4673 -0.2267 -4.4767 -2.1597 -2.0998 -2.3202 -1.097 -0.107 -0.8584 0.6444 0.4484 0.0637 1.5435 0.9672 -1.0405 1.7044 1.5321 -0.7217 -0.0493 1.6884 -3.3486 1.0582 -3.1247 1.656 0.2882 3.9207 0.7372 -2.9903 -2.7966 -3.0484 -0.5782 -1.4511 -1.2914 -2.0418 2.439 -0.7223 -0.3072 2.4974 -2.4445 -4.077 -2.6949 -2.5381 0.721 1.4697 2.3496 0.4626 -0.7686 0.5365 4.4929 4.3767 3.9523 1.0785 -0.3358 0.9133 1.3753 -0.4444 1.3118 -1.758 -0.5161 1.5751 1.1151 0.9512 -0.1773 -1.5181 -2.2356 -1.3084 -0.0537 -0.414 -0.3874 -1.3137 0.468 -0.4392 0.4275 0.4508 -0.7786 -2.2395 0.6612 -0.9445 1.4957 -0.3029 2.6401 2.6523 0.4238 0.8594 -1.5759 -0.0726 -2.2188 -1.3685 -2.7737 -3.0384 1.3518 0.7369 -1.0612 -3.2636 -2.3205 -1.6228 3.3725 3.1315 2.262 -2.3868 2.562 3.1478 3.2674 0.2309 0.2431 1.4691 1.6539 0.6454 -0.0325 -1.6996 -1.3548 -2.5203 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037FEDD900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 143.4011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.932 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 18263637540833942608 10906281 52 17987534735325212888 12156800 1 16769528764660795390 12166972 35 14117520965013691208 12236239 1 16081089294350856045 12422481 6 17241308184785275658 12592029 89 17968385541324164890 12633257 1 18337943610634089504 12788726 201 17101740821330823730 131258 43 17763190137533035702 13583140 156 18334006186280236133 14028597 1 18200316507033992593 16945 1 18059858385259241164 21033648 29 18335137652254288833 21421861 104 17978519628676613841 22393880 68 18411133624555766279 22956985 138 17168698614225144955 23419403 2 17981643564364749963 23558518 356 18050276269707404087 23559900 14 18338532888679006948 3383291 50 18058458608553312318 513532 50 17774138146797948609 5265222 85 18041574632576647534 5895379 119 17197980692385150977 6669772 16 18413103974777487158 7226269 152 18343021108002421552 81228 2 17690264337472098791 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 591.9 9.05 4 2.23 8.28 2.4 0.41 -5.2 -2.1 -2.7 2.52 -0.91 0.97 1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1264.314 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 9 11 4 5 7 8 2 10 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.36 11 0.14 12 -0.14 13 -0.14 14 0.03 15 -0.03 16 -0.14 17 0.08 18 0.08 19 -0.14 2 -0.36 20 0.08 21 -0.15 22 0.42 23 0.54 24 -0.15 25 0.57 26 0.09 27 0.06 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.28 37 0.37 38 0.15 39 0.15 4 -0.68 42 0.15 46 0.4 5 -0.36 6 -0.57 7 -0.57 8 -0.73 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 6 12 14 16 17 18 20 rings 7 13 15 19 21 23 24 26 rings 7 9 10 11 12 13 14 15 rings 31 1 1 0 0 0 0 0 1 2